(2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid

C17H18N2O6 — CID 90258294

IUPAC(2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(OCC1CC1)C(=O)n1c(=O)cc(O)c2ccccc21
InChIInChI=1S/C17H18N2O6/c1-10(16(22)23)19(25-9-11-6-7-11)17(24)18-13-5-3-2-4-12(13)14(20)8-15(18)21/h2-5,8,10-11,20H,6-7,9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyQTTGCNQAYZEQBL-JTQLQIEISA-N
MW346.34 g/mol
LogP1.79
Rot. Bonds5

About (2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid

(2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid (PubChem CID 90258294) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid
PubChem CID90258294
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(OCC1CC1)C(=O)n1c(=O)cc(O)c2ccccc21
InChIInChI=1S/C17H18N2O6/c1-10(16(22)23)19(25-9-11-6-7-11)17(24)18-13-5-3-2-4-12(13)14(20)8-15(18)21/h2-5,8,10-11,20H,6-7,9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyQTTGCNQAYZEQBL-JTQLQIEISA-N
XLogP1.79
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid (CID 90258294) is (2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid is C[C@@H](C(=O)O)N(OCC1CC1)C(=O)n1c(=O)cc(O)c2ccccc21.
What is the InChIKey of (2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid?
The InChIKey is QTTGCNQAYZEQBL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18N2O6/c1-10(16(22)23)19(25-9-11-6-7-11)17(24)18-13-5-3-2-4-12(13)14(20)8-15(18)21/h2-5,8,10-11,20H,6-7,9H2,1H3,(H,22,23)/t10-/m0/s1.
What are the key properties of (2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid?
(2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid has a molecular weight of 346.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclopropylmethoxy-(4-hydroxy-2-oxoquinoline-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 90258294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).